tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate

C22H26ClN3O3 — CID 127043857

IUPACtert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(28)25-13-14-26(19(15-25)16-7-5-4-6-8-16)20(27)24-18-11-9-17(23)10-12-18/h4-12,19H,13-15H2,1-3H3,(H,24,27)
InChIKeyQZPNDBVWPFDCQL-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.17
Rot. Bonds2

About tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate (PubChem CID 127043857) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate
PubChem CID127043857
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Nametert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(28)25-13-14-26(19(15-25)16-7-5-4-6-8-16)20(27)24-18-11-9-17(23)10-12-18/h4-12,19H,13-15H2,1-3H3,(H,24,27)
InChIKeyQZPNDBVWPFDCQL-UHFFFAOYSA-N
XLogP5.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate (CID 127043857) is tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate?
The InChIKey is QZPNDBVWPFDCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(28)25-13-14-26(19(15-25)16-7-5-4-6-8-16)20(27)24-18-11-9-17(23)10-12-18/h4-12,19H,13-15H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 415.92 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)carbamoyl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 127043857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).